N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C24H24ClFN2O3 — CID 29148370

IUPACN-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCCOc1cc(/C=N\NCc2ccccc2OC)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H24ClFN2O3/c1-3-30-23-13-18(14-27-28-15-19-6-4-5-7-22(19)29-2)12-21(25)24(23)31-16-17-8-10-20(26)11-9-17/h4-14,28H,3,15-16H2,1-2H3/b27-14-
InChIKeyBFIYVDPCYAAICX-VYYCAZPPSA-N
MW442.92 g/mol
LogP5.59
Rot. Bonds10

About N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 29148370) has the molecular formula C24H24ClFN2O3 and a molecular weight of 442.92 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID29148370
Molecular FormulaC24H24ClFN2O3
Molecular Weight442.92 g/mol
Exact Mass442.15
IUPAC NameN-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCCOc1cc(/C=N\NCc2ccccc2OC)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H24ClFN2O3/c1-3-30-23-13-18(14-27-28-15-19-6-4-5-7-22(19)29-2)12-21(25)24(23)31-16-17-8-10-20(26)11-9-17/h4-14,28H,3,15-16H2,1-2H3/b27-14-
InChIKeyBFIYVDPCYAAICX-VYYCAZPPSA-N
XLogP5.59
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148378
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169220
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060327
2-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148372
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245650
4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17246043
4-[[2-bromo-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148432
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060330
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17246005
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 29148370) is N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is CCOc1cc(/C=N\NCc2ccccc2OC)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is BFIYVDPCYAAICX-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H24ClFN2O3/c1-3-30-23-13-18(14-27-28-15-19-6-4-5-7-22(19)29-2)12-21(25)24(23)31-16-17-8-10-20(26)11-9-17/h4-14,28H,3,15-16H2,1-2H3/b27-14-.
What are the key properties of N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 442.92 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 29148370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).